Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
I have fixed few things:
compute_U
and, related to it,compute_gamma
functions. Now,compute_U
function takes argumentionization_dictionary
as input, as opposed toatom_dictionary
that we had before. Also, we don't estimate the ionization, we either read it from file, or use values provided by user;compute_gamma
function assumes now that everything is connected with everything instead of looking only at connectivity provided by user.